(4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one

C32H29F3N2O6 — CID 59252192

IUPAC(4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one
SMILESO=C(C[C@@H](c1ccc(OCCCOc2ccc(C(F)(F)F)cc2)cc1)c1ccon1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C32H29F3N2O6/c33-32(34,35)24-9-13-27(14-10-24)41-17-4-16-40-26-11-7-23(8-12-26)28(29-15-18-43-36-29)20-30(38)37-25(21-42-31(37)39)19-22-5-2-1-3-6-22/h1-3,5-15,18,25,28H,4,16-17,19-21H2/t25-,28-/m0/s1
InChIKeySUVIPJVYQBXBPX-LSYYVWMOSA-N
MW594.59 g/mol
LogP6.65
Rot. Bonds12

About (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 59252192) has the molecular formula C32H29F3N2O6 and a molecular weight of 594.59 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one
PubChem CID59252192
Molecular FormulaC32H29F3N2O6
Molecular Weight594.59 g/mol
Exact Mass594.20
IUPAC Name(4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one
SMILESO=C(C[C@@H](c1ccc(OCCCOc2ccc(C(F)(F)F)cc2)cc1)c1ccon1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C32H29F3N2O6/c33-32(34,35)24-9-13-27(14-10-24)41-17-4-16-40-26-11-7-23(8-12-26)28(29-15-18-43-36-29)20-30(38)37-25(21-42-31(37)39)19-22-5-2-1-3-6-22/h1-3,5-15,18,25,28H,4,16-17,19-21H2/t25-,28-/m0/s1
InChIKeySUVIPJVYQBXBPX-LSYYVWMOSA-N
XLogP6.65
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one (CID 59252192) is (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one is O=C(C[C@@H](c1ccc(OCCCOc2ccc(C(F)(F)F)cc2)cc1)c1ccon1)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is SUVIPJVYQBXBPX-LSYYVWMOSA-N. The full InChI is InChI=1S/C32H29F3N2O6/c33-32(34,35)24-9-13-27(14-10-24)41-17-4-16-40-26-11-7-23(8-12-26)28(29-15-18-43-36-29)20-30(38)37-25(21-42-31(37)39)19-22-5-2-1-3-6-22/h1-3,5-15,18,25,28H,4,16-17,19-21H2/t25-,28-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 594.59 g/mol, XLogP of 6.65, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(3S)-3-(1,2-oxazol-3-yl)-3-[4-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59252192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).